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Bug #125

Incompatibility between tip5p.gro and tip5p.itp

Added by Marco Lagi almost 13 years ago. Updated almost 13 years ago.

Status:
Closed
Priority:
High
Assignee:
Erik Lindahl
Category:
-
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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Description

It seems to me that there's an incongruity between the two files (tip5p.gro and tip5p.itp) about atom
names: a H2O molecule is described with 5 sites in both cases, but in tip5p.gro the sequence is:
H1, H2, OL1, OL2, O
while in tip5p.itp is
O, H1, H2, OL1, OL2
This cause a mismatch during the preprocessing with GROMPP.

How can I generate a new .gro file with a correct atomic order?

History

#1 Updated by David van der Spoel almost 13 years ago

This has been fixed in CVS.
I will mail you a new file for now.

#2 Updated by Marco Lagi almost 13 years ago

Thanks a lot.

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